[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate

C10H18O8 — CID 87838346

IUPAC[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-6,9-13,16-17H,2-4H2,1H3/t5?,6-,9+,10+/m1/s1
InChIKeyBZYINYRMGDEVGY-ORPLZSCASA-N
MW266.25 g/mol
LogP-3.06
Rot. Bonds8

About [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate (PubChem CID 87838346) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
PubChem CID87838346
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H18O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-6,9-13,16-17H,2-4H2,1H3/t5?,6-,9+,10+/m1/s1
InChIKeyBZYINYRMGDEVGY-ORPLZSCASA-N
XLogP-3.06
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-3.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate?
The IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate (CID 87838346) is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate?
The canonical SMILES for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate is CC(O)CC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate?
The InChIKey is BZYINYRMGDEVGY-ORPLZSCASA-N. The full InChI is InChI=1S/C10H18O8/c1-5(12)2-8(15)18-4-7(14)10(17)9(16)6(13)3-11/h5-6,9-13,16-17H,2-4H2,1H3/t5?,6-,9+,10+/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate?
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate has a molecular weight of 266.25 g/mol, XLogP of -3.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate is sourced from PubChem (CID 87838346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).